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core::optimization::Multifunc Class Referenceabstract

Multifunction interface class. More...

#include <Multifunc.hh>

Inheritance diagram for core::optimization::Multifunc:
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Public Types

typedef utility::VirtualBase parent
 

Public Member Functions

 ~Multifunc () override=default
 Destructor. More...
 
virtual Real operator() (Multivec const &phipsi) const =0
 
virtual void dfunc (Multivec const &phipsi, Multivec &dE_dphipsi) const =0
 
virtual bool abort_min (Multivec const &) const
 Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More...
 
virtual void dump (Multivec const &, Multivec const &) const
 Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. More...
 

Protected Member Functions

 Multifunc ()
 Default constructor. More...
 
 Multifunc (Multifunc const &)
 Copy constructor. More...
 
Multifuncoperator= (Multifunc const &)
 Copy assignment. More...
 

Detailed Description

Multifunction interface class.

Member Typedef Documentation

typedef utility::VirtualBase core::optimization::Multifunc::parent

Constructor & Destructor Documentation

core::optimization::Multifunc::Multifunc ( )
inlineprotected

Default constructor.

core::optimization::Multifunc::Multifunc ( Multifunc const &  )
inlineprotected

Copy constructor.

core::optimization::Multifunc::~Multifunc ( )
overridedefault

Destructor.

Member Function Documentation

virtual bool core::optimization::Multifunc::abort_min ( Multivec const &  ) const
inlinevirtual

Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN!

Reimplemented in protocols::scoring::methods::pcs2::TensorsOptimizer, protocols::scoring::methods::pcs2::TensorsOptimizerSvd, core::pack::scmin::CartSCMinMultifunc, and core::pack::scmin::SCMinMultifunc.

Referenced by core::optimization::Minimizer::dfpmin().

virtual void core::optimization::Multifunc::dfunc ( Multivec const &  phipsi,
Multivec dE_dphipsi 
) const
pure virtual

Implemented in protocols::optimize_weights::WrapperOptEMultifunc, protocols::optimize_weights::OptEMultifunc, protocols::scoring::methods::pcs2::TensorsOptimizerFix, protocols::scoring::methods::pcs::TensorsOptimizer, protocols::scoring::methods::pcs2::TensorsOptimizer, protocols::scoring::methods::pcs2::TensorsOptimizerSvd, protocols::nmr::pcs::PCSTensorOptimizer, core::pack::scmin::CartSCMinMultifunc, protocols::scoring::methods::pcsTs1::TensorsOptimizer_Ts1, protocols::scoring::methods::pcsTs2::TensorsOptimizer_Ts2, protocols::scoring::methods::pcsTs3::TensorsOptimizer_Ts3, protocols::scoring::methods::pcsTs4::TensorsOptimizer_Ts4, core::pack::scmin::SCMinMultifunc, core::optimization::symmetry::SymAtomTreeMultifunc, protocols::helical_bundle::FitSimpleHelixMultiFunc, protocols::normalmode::NormalModeMultifunc, protocols::qsar::qsarOptFunc, core::optimization::AtomTreeMultifunc, core::optimization::CartesianMultifunc, protocols::ncbb::SecStructMinimizeMultiFunc, protocols::pockets::FingerprintMultifunc, protocols::pockets::PocketExemplarMultifunc, protocols::electron_density::BfactorMultifunc, protocols::ligand_docking::ga_ligand_dock::GriddedAtomTreeMultifunc, and protocols::electron_density::VoxelSpacingMultifunc.

Referenced by core::optimization::Minimizer::dfpmin(), core::optimization::Minimizer::dfpmin_armijo(), core::optimization::func_1d::dfunc(), core::optimization::Minimizer::lbfgs(), core::optimization::Minimizer::linmin_iterated(), core::optimization::JJH_Minimizer::run(), and core::optimization::Minimizer::run().

virtual void core::optimization::Multifunc::dump ( Multivec const &  ,
Multivec const &   
) const
inlinevirtual
virtual Real core::optimization::Multifunc::operator() ( Multivec const &  phipsi) const
pure virtual
Multifunc& core::optimization::Multifunc::operator= ( Multifunc const &  )
inlineprotected

Copy assignment.


The documentation for this class was generated from the following file: